[1-(3-phenylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate

Systemtic Name: [1-(3-phenylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate Openeye Name: [1-(3-phenylprop-2-ynyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-(3-phenylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-(3-phenylprop-2-ynyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-(3-phenylprop-2-ynyl)quinuclidin-1-ium-3-yl] ester Formula: C26H26NO3S2+ MolecularWeight: 464.61954

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CC#CC5=CC=CC=C5

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CC#CC5=CC=CC=C5

InChI

InChI=1S/C26H26NO3S2/c28-25(26(29,23-10-5-17-31-23)24-11-6-18-32-24)30-22-19-27(15-12-21(22)13-16-27)14-4-9-20-7-2-1-3-8-20/h1-3,5-8,10-11,17-18,21-22,29H,12-16,19H2/q+1